5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one

C13H16ClNO3S — CID 80500324

IUPAC5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)CS(C)(=O)=O)cc21
InChIInChI=1S/C13H16ClNO3S/c1-13(2)9-6-8(10(14)7-19(3,17)18)4-5-11(9)15-12(13)16/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyLEBMOSXWOCJVKP-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.24
Rot. Bonds3

About 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one

5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80500324) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80500324
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC1(C)C(=O)Nc2ccc(C(Cl)CS(C)(=O)=O)cc21
InChIInChI=1S/C13H16ClNO3S/c1-13(2)9-6-8(10(14)7-19(3,17)18)4-5-11(9)15-12(13)16/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyLEBMOSXWOCJVKP-UHFFFAOYSA-N
XLogP2.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one (CID 80500324) is 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one is CC1(C)C(=O)Nc2ccc(C(Cl)CS(C)(=O)=O)cc21.
What is the InChIKey of 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is LEBMOSXWOCJVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(2)9-6-8(10(14)7-19(3,17)18)4-5-11(9)15-12(13)16/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 301.80 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80500324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).